N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide

C21H22N4O4S — CID 175960402

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide
SMILESN#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(C3(O)CCOCC3)cc12
InChIInChI=1S/C21H22N4O4S/c22-10-15-12-30-13-25(15)19(26)11-24-20(27)16-3-6-23-18-2-1-14(9-17(16)18)21(28)4-7-29-8-5-21/h1-3,6,9,15,28H,4-5,7-8,11-13H2,(H,24,27)
InChIKeyWOKULHZNQPJJCH-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.39
Rot. Bonds4

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide (PubChem CID 175960402) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide
PubChem CID175960402
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide
SMILESN#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(C3(O)CCOCC3)cc12
InChIInChI=1S/C21H22N4O4S/c22-10-15-12-30-13-25(15)19(26)11-24-20(27)16-3-6-23-18-2-1-14(9-17(16)18)21(28)4-7-29-8-5-21/h1-3,6,9,15,28H,4-5,7-8,11-13H2,(H,24,27)
InChIKeyWOKULHZNQPJJCH-UHFFFAOYSA-N
XLogP1.39
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(1-fluorocyclobutyl)quinoline-4-carboxamide
CID 175960345
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-oxa-9-azaspiro[5.5]undecan-9-yl)quinoline-4-carboxamide
CID 164533090
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 164532637
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)quinoline-4-carboxamide
CID 164533119
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(morpholin-4-ylmethyl)quinoline-4-carboxamide
CID 170633423
6-(5-azaspiro[2.3]hexan-5-yl)-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 167118519
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide
CID 170633372
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
CID 164533107
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxamide
CID 164533168
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533044
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoline-4-carboxamide
CID 167118353

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide (CID 175960402) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide is N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(C3(O)CCOCC3)cc12.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide?
The InChIKey is WOKULHZNQPJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c22-10-15-12-30-13-25(15)19(26)11-24-20(27)16-3-6-23-18-2-1-14(9-17(16)18)21(28)4-7-29-8-5-21/h1-3,6,9,15,28H,4-5,7-8,11-13H2,(H,24,27).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 175960402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).